Basic information
- CAS
40136-93-4- Standard SMILES
COc1cc(N=Nc2ccccc2C(=O)O)ccc1N(CCCl)CCCl- InChIKey
FJPCSXLXDDTALC-UHFFFAOYSA-N- Molecular formula
- C18H19Cl2N3O3
- Average molar mass
- 396.3 g/mol
- Monoisotopic mass
- 395.0803469
Names & identifiers
- Preferred name
- 2-((4-(Bis(2-chloroethyl)amino)-3-methoxyphenyl)diazenyl)benzoicacid
- IUPAC
- 2-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoic acid
- English name
- 2-[[4-[Bis(2-chloroethyl)amino]-3-methoxyphenyl]azo]benzoic acid
- Molecular formula
- C18H19Cl2N3O3
- Molecular weight
- 396.27
Names & synonyms
40136-93-4VR5DUY9DN5NSC-2404142-((4-(Bis(2-chloroethyl)amino)-3-methoxyphenyl)diazenyl)benzoicacid2-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoicacidRefChem:1060518BENZOIC ACID, 2-(4-BIS(2-CHLOROETHYL)AMINO-3-METHOXY)PHENYLAZO-Benzoic acid, 2-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]azo]-NSC 240414Azobenzene, 4-bis(2-chloroethyl)amino-2'-carboxy-3-methoxy-NSC2404142-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoic acid
Show more names
2-[[4-[Bis(2-chloroethyl)amino]-3-methoxyphenyl]azo]benzoic acidBenzoic acid, 2-[2-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]-
DTXSID1013843072-[2-[4-[Bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoic acid
Database identifiers
- CAS
40136-93-4- PubChem CID
- 38401
- DTXSID
DTXSID101384307- UNII
- VR5DUY9DN5
- Nikkaji
- J41.216C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 577 · 577.0±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 3.38 · 3.38±0.36(Predicted)
- FDA UNII
- 5 DUY9DN5 · VR5DUY9DN5
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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